| x | y | z | Uiso*/Ueq | ||
| O1 | 0.50780 (13) | 0.32058 (5) | 0.20429 (14) | 0.0233 (3) | |
| N1 | −0.35267 (17) | −0.04178 (6) | 0.09331 (17) | 0.0253 (3) | |
| N2 | −0.31052 (17) | 0.09057 (7) | −0.04975 (18) | 0.0273 (4) | |
| H1 | −0.341 (2) | 0.1248 (6) | −0.101 (2) | 0.029 (5)* | |
| H2 | −0.383 (2) | 0.0640 (8) | −0.048 (2) | 0.040 (6)* | |
| N3 | −0.12484 (19) | 0.22536 (7) | −0.09041 (19) | 0.0348 (4) | |
| C1 | −0.11308 (18) | 0.02880 (7) | 0.13513 (19) | 0.0181 (3) | |
| C2 | −0.15970 (18) | 0.08249 (7) | 0.04721 (19) | 0.0191 (4) | |
| C3 | −0.04407 (19) | 0.12715 (7) | 0.06686 (19) | 0.0194 (4) | |
| C4 | 0.11146 (19) | 0.11967 (8) | 0.1705 (2) | 0.0221 (4) | |
| C5 | 0.15320 (19) | 0.06722 (8) | 0.2563 (2) | 0.0222 (4) | |
| C6 | 0.31513 (19) | 0.05910 (8) | 0.3770 (2) | 0.0245 (4) | |
| H6A | 0.3719 | 0.0982 | 0.3975 | 0.029* | |
| H6B | 0.3777 | 0.0302 | 0.3403 | 0.029* | |
| C7 | 0.2964 (2) | 0.03549 (7) | 0.5226 (2) | 0.0221 (4) | |
| H7A | 0.4017 | 0.0295 | 0.6024 | 0.027* | |
| H7B | 0.2372 | 0.0651 | 0.5613 | 0.027* | |
| C8 | 0.20844 (19) | −0.02353 (7) | 0.4888 (2) | 0.0201 (4) | |
| C9 | 0.2469 (2) | −0.07051 (8) | 0.5946 (2) | 0.0219 (4) | |
| H9 | 0.3289 | −0.0650 | 0.6908 | 0.026* | |
| C10 | 0.1678 (2) | −0.12526 (8) | 0.5624 (2) | 0.0235 (4) | |
| H10 | 0.1918 | −0.1563 | 0.6375 | 0.028* | |
| C11 | 0.0535 (2) | −0.13428 (8) | 0.4195 (2) | 0.0242 (4) | |
| H11 | 0.0014 | −0.1722 | 0.3953 | 0.029* | |
| C12 | 0.01471 (19) | −0.08839 (7) | 0.3118 (2) | 0.0213 (4) | |
| H12 | −0.0623 | −0.0955 | 0.2134 | 0.026* | |
| C13 | 0.08722 (18) | −0.03175 (7) | 0.34554 (19) | 0.0182 (3) | |
| C14 | 0.04050 (18) | 0.02098 (7) | 0.24062 (19) | 0.0183 (3) | |
| C15 | −0.24040 (19) | −0.01280 (7) | 0.11644 (19) | 0.0206 (4) | |
| C16 | −0.0873 (2) | 0.18193 (8) | −0.0198 (2) | 0.0235 (4) | |
| C17 | 0.22517 (18) | 0.17059 (7) | 0.18816 (19) | 0.0198 (4) | |
| C18 | 0.20113 (19) | 0.22527 (8) | 0.25000 (19) | 0.0219 (4) | |
| H18 | 0.1168 | 0.2292 | 0.2884 | 0.026* | |
| C19 | 0.29915 (19) | 0.27411 (8) | 0.25614 (19) | 0.0200 (4) | |
| H19 | 0.2823 | 0.3112 | 0.2993 | 0.024* | |
| C20 | 0.42161 (18) | 0.26902 (7) | 0.19956 (18) | 0.0186 (3) | |
| C21 | 0.45114 (19) | 0.21406 (8) | 0.14320 (19) | 0.0215 (4) | |
| H21 | 0.5378 | 0.2098 | 0.1084 | 0.026* | |
| C22 | 0.35293 (19) | 0.16540 (8) | 0.13821 (19) | 0.0217 (4) | |
| H22 | 0.3733 | 0.1277 | 0.0999 | 0.026* | |
| C23 | 0.5989 (2) | 0.32247 (8) | 0.1054 (2) | 0.0254 (4) | |
| H23A | 0.6552 | 0.3611 | 0.1186 | 0.038* | |
| H23B | 0.5283 | 0.3184 | −0.0013 | 0.038* | |
| H23C | 0.6755 | 0.2893 | 0.1314 | 0.038* |